ACCESSION: MSBNK-EPA-ENTACT_AGILENT001751
RECORD_TITLE: CI-1029; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CI-1029
CH$NAME: DTXSID8047262
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₃₇NO₄S
CH$EXACT_MASS: 483.2443294069
CH$SMILES: CC(C)(C)C1C=C(CO)C(C)=CC=1SC1C(=O)OC(CC1=O)(CCC1C=CC(N)=CC=1)C(C)C
CH$IUPAC: InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
CH$LINK: CAS 207736-05-8
CH$LINK: INCHIKEY YDZPKVMVMXBCHP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:54687772

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 484.2516058586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-2911000000-dff328137d968865dd8f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.054227 1.302989 13
  45.033491 11.737317 117
  57.069877 6.674861 66
  71.085527 2.444107 24
  77.038577 1.170724 11
  79.054227 1.141453 11
  81.069877 1.082811 10
  85.101177 1.872839 18
  89.059706 6.266835 62
  106.065126 100.000002 999
  118.065126 1.187871 11
  120.080776 16.967821 169
  132.080776 7.96497 79
  161.132477 3.098643 30
  172.112076 4.693433 46
  174.127726 2.393339 23
  177.036862 1.603163 16
  177.127392 2.975322 29
  186.127726 2.133022 21
  191.088898 1.407289 14
  203.016127 2.041231 20
  205.031777 1.036916 10
  205.104548 1.38183 13
  208.112076 1.446326 14
  219.047427 1.648348 16
  233.099462 1.276138 12
  247.078727 1.05693 10
  259.078727 1.746612 17
  266.190326 1.44816 14
  277.088601 11.922152 119
  308.073976 6.465883 64
  324.105276 1.018446 10
  326.084541 1.81196 18
  343.172627 2.754164 27
  364.136576 2.278729 22
  382.147141 3.200518 31
  392.167876 4.632818 46
  448.230476 1.097173 10
//